56593278
  -OEChem-05251314152D

 55 59  0     0  0  0  0  0  0999 V2000
    3.0000   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    2.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4380    1.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    2.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CewwBAOAEABAAACEAAAgAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-6-methoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopropyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O2/c1-28-17-9-10-19-18(15-17)23(25-22(24-19)16-7-8-16)27-13-11-26(12-14-27)20-5-3-4-6-21(20)29-2/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PFRUEKPBGILXQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
390.205576

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.47814

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CC5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.205576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
16  17  8
16  19  8
17  20  8
18  21  8
18  23  8
19  22  8
20  24  8
21  25  8
22  24  8
23  26  8
25  27  8
26  27  8
4  10  8
4  11  8
6  10  8
6  17  8

$$$$